[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol

C26H33N7O3 — CID 24768704

IUPAC[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
SMILESCc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CO)CC3)n2)cccc1-c1ccc(CN)nc1
InChIInChI=1S/C26H33N7O3/c1-17-20(3-2-4-23(17)21-9-10-22(11-27)28-14-21)13-30-26-31-15-24(33(35)36)25(32-26)29-12-18-5-7-19(16-34)8-6-18/h2-4,9-10,14-15,18-19,34H,5-8,11-13,16,27H2,1H3,(H2,29,30,31,32)
InChIKeyMKPDUKIRLDULCY-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.04
Rot. Bonds10

About [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol

[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol (PubChem CID 24768704) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
PubChem CID24768704
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
SMILESCc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CO)CC3)n2)cccc1-c1ccc(CN)nc1
InChIInChI=1S/C26H33N7O3/c1-17-20(3-2-4-23(17)21-9-10-22(11-27)28-14-21)13-30-26-31-15-24(33(35)36)25(32-26)29-12-18-5-7-19(16-34)8-6-18/h2-4,9-10,14-15,18-19,34H,5-8,11-13,16,27H2,1H3,(H2,29,30,31,32)
InChIKeyMKPDUKIRLDULCY-UHFFFAOYSA-N
XLogP4.04
TPSA152.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 24768755
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
CID 71043133
cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate
CID 71043132
ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate
CID 71043097
3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde
CID 143499009
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 10046040
3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide
CID 71472331
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90964564
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 87924211
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 142928208

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol?
The IUPAC name of [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol (CID 24768704) is [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol?
The canonical SMILES for [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol is Cc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CO)CC3)n2)cccc1-c1ccc(CN)nc1.
What is the InChIKey of [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol?
The InChIKey is MKPDUKIRLDULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-17-20(3-2-4-23(17)21-9-10-22(11-27)28-14-21)13-30-26-31-15-24(33(35)36)25(32-26)29-12-18-5-7-19(16-34)8-6-18/h2-4,9-10,14-15,18-19,34H,5-8,11-13,16,27H2,1H3,(H2,29,30,31,32).
What are the key properties of [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol?
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol has a molecular weight of 491.60 g/mol, XLogP of 4.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 24768704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).